REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3g18_1_A DATA FIRST_RESID 4 DATA SEQUENCE RRVDVMDVMN RLILAMDLMN RDDALRVTGE VREYIDTVKI GYPLVLSEGM DATA SEQUENCE DIIAEFRKRF GCRIIADFKV ADIPETNEKI CRATFKAGAD AIIVHGFPGA DATA SEQUENCE DSVRACLNVA EEMGREVFLL TEMSHPGAEM FIQGAADEIA RMGVDLGVKN DATA SEQUENCE YVGPSTRPER LSRLREIIGQ DSFLISPXXX XXXXXXGETL RFADAIIVGR DATA SEQUENCE SIYLADNPAA AAAGIIESIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.338 176.300 0.064 0.000 0.893 4 R CA 0.000 56.147 56.100 0.079 0.000 0.921 4 R CB 0.000 30.358 30.300 0.097 0.000 0.687 5 R N 0.474 121.022 120.500 0.081 0.000 2.368 5 R HA 0.318 4.670 4.340 0.019 0.000 0.302 5 R C 0.877 177.193 176.300 0.026 0.000 1.002 5 R CA -0.559 55.573 56.100 0.054 0.000 0.929 5 R CB 1.581 31.923 30.300 0.070 0.000 1.073 5 R HN 0.544 nan 8.270 nan 0.000 0.464 6 V N 1.968 121.889 119.914 0.011 0.000 2.490 6 V HA -0.217 3.915 4.120 0.019 0.000 0.250 6 V C 1.428 177.507 176.094 -0.025 0.000 1.061 6 V CA 2.211 64.506 62.300 -0.007 0.000 1.064 6 V CB -0.489 31.330 31.823 -0.006 0.000 0.670 6 V HN 0.841 nan 8.190 nan 0.000 0.461 7 D N 0.896 121.284 120.400 -0.021 0.000 2.349 7 D HA -0.009 4.643 4.640 0.019 0.000 0.224 7 D C 0.627 176.885 176.300 -0.069 0.000 1.029 7 D CA 0.649 54.626 54.000 -0.037 0.000 0.879 7 D CB -0.133 40.654 40.800 -0.022 0.000 0.906 7 D HN 0.478 nan 8.370 nan 0.000 0.528 8 V N -2.007 117.854 119.914 -0.087 0.000 2.919 8 V HA 0.524 4.655 4.120 0.019 0.000 0.316 8 V C 0.596 176.496 176.094 -0.324 0.000 1.077 8 V CA -1.543 60.638 62.300 -0.199 0.000 0.977 8 V CB 1.647 33.396 31.823 -0.123 0.000 1.039 8 V HN 0.111 nan 8.190 nan 0.000 0.441 9 M N 0.951 120.226 119.600 -0.542 0.000 2.250 9 M HA 0.325 4.816 4.480 0.019 0.000 0.337 9 M C -0.243 175.808 176.300 -0.415 0.000 1.161 9 M CA 0.538 55.562 55.300 -0.461 0.000 1.088 9 M CB 0.007 32.352 32.600 -0.425 0.000 1.639 9 M HN 0.798 nan 8.290 nan 0.000 0.447 10 D N 3.479 123.780 120.400 -0.165 0.000 2.317 10 D HA 0.360 5.011 4.640 0.019 0.000 0.234 10 D C -1.384 174.926 176.300 0.017 0.000 1.112 10 D CA -0.368 53.607 54.000 -0.041 0.000 0.840 10 D CB 1.401 42.193 40.800 -0.013 0.000 1.078 10 D HN 0.530 nan 8.370 nan 0.000 0.486 11 V N 6.010 125.989 119.914 0.110 0.000 2.350 11 V HA 0.187 4.319 4.120 0.019 0.000 0.276 11 V C 0.829 176.993 176.094 0.117 0.000 1.028 11 V CA -0.723 61.663 62.300 0.143 0.000 0.860 11 V CB 1.231 33.210 31.823 0.260 0.000 0.990 11 V HN 0.618 nan 8.190 nan 0.000 0.453 12 M N 5.296 124.948 119.600 0.087 0.000 2.284 12 M HA 0.102 4.593 4.480 0.019 0.000 0.351 12 M C 1.011 177.364 176.300 0.088 0.000 1.443 12 M CA 1.110 56.456 55.300 0.077 0.000 1.031 12 M CB -0.749 31.889 32.600 0.062 0.000 1.893 12 M HN 0.867 nan 8.290 nan 0.000 0.456 13 N N 2.798 121.547 118.700 0.082 0.000 2.778 13 N HA -0.252 4.499 4.740 0.019 0.000 0.249 13 N C -0.711 174.844 175.510 0.075 0.000 1.069 13 N CA 0.876 53.974 53.050 0.079 0.000 0.831 13 N CB -0.887 37.657 38.487 0.095 0.000 1.142 13 N HN 0.846 nan 8.380 nan 0.000 0.573 14 R N -2.190 118.365 120.500 0.092 0.000 3.641 14 R HA -0.200 4.151 4.340 0.019 0.000 0.286 14 R C -0.971 175.374 176.300 0.076 0.000 1.153 14 R CA 0.918 57.076 56.100 0.096 0.000 0.775 14 R CB -1.543 28.799 30.300 0.070 0.000 1.215 14 R HN 0.328 nan 8.270 nan 0.000 0.474 15 L N 0.874 122.145 121.223 0.080 0.000 2.372 15 L HA 0.530 4.881 4.340 0.019 0.000 0.274 15 L C -0.482 176.431 176.870 0.071 0.000 0.988 15 L CA -0.616 54.262 54.840 0.063 0.000 0.833 15 L CB 1.534 43.624 42.059 0.052 0.000 1.236 15 L HN 0.097 nan 8.230 nan 0.000 0.410 16 I N 5.161 125.767 120.570 0.060 0.000 2.359 16 I HA 0.313 4.494 4.170 0.019 0.000 0.294 16 I C -0.617 175.531 176.117 0.051 0.000 0.987 16 I CA -0.851 60.483 61.300 0.056 0.000 1.225 16 I CB 1.794 39.816 38.000 0.036 0.000 1.366 16 I HN 0.485 nan 8.210 nan 0.000 0.466 17 L N 7.041 128.304 121.223 0.066 0.000 2.281 17 L HA 0.527 4.878 4.340 0.019 0.000 0.285 17 L C 0.236 177.158 176.870 0.085 0.000 1.074 17 L CA 0.068 54.961 54.840 0.089 0.000 0.817 17 L CB 0.976 43.104 42.059 0.114 0.000 1.168 17 L HN 0.684 nan 8.230 nan 0.000 0.434 18 A N 6.205 129.092 122.820 0.112 0.000 2.506 18 A HA 0.425 4.757 4.320 0.019 0.000 0.320 18 A C 0.032 177.706 177.584 0.150 0.000 1.424 18 A CA -0.512 51.585 52.037 0.100 0.000 1.044 18 A CB -0.370 18.697 19.000 0.111 0.000 1.140 18 A HN 0.760 nan 8.150 nan 0.000 0.538 19 M N 3.039 122.665 119.600 0.043 0.000 2.725 19 M HA 0.214 4.706 4.480 0.019 0.000 0.322 19 M C -0.510 175.688 176.300 -0.169 0.000 1.393 19 M CA -0.691 54.584 55.300 -0.040 0.000 1.452 19 M CB -0.516 32.105 32.600 0.034 0.000 1.242 19 M HN 0.518 nan 8.290 nan 0.000 0.487 20 D N 3.171 123.367 120.400 -0.341 0.000 2.328 20 D HA 0.126 4.777 4.640 0.019 0.000 0.221 20 D C 0.201 176.295 176.300 -0.344 0.000 1.072 20 D CA 0.254 54.091 54.000 -0.271 0.000 0.850 20 D CB 0.088 40.827 40.800 -0.102 0.000 0.922 20 D HN 0.480 nan 8.370 nan 0.000 0.516 21 L N 0.431 121.371 121.223 -0.472 0.000 2.461 21 L HA 0.175 4.527 4.340 0.019 0.000 0.272 21 L C 1.656 178.456 176.870 -0.117 0.000 1.197 21 L CA -0.001 54.668 54.840 -0.284 0.000 0.836 21 L CB 0.781 42.696 42.059 -0.241 0.000 1.105 21 L HN -0.238 nan 8.230 nan 0.000 0.477 22 M N 1.129 120.692 119.600 -0.061 0.000 2.371 22 M HA 0.097 4.588 4.480 0.019 0.000 0.246 22 M C 0.090 176.392 176.300 0.004 0.000 1.103 22 M CA 0.066 55.353 55.300 -0.021 0.000 1.010 22 M CB 0.044 32.636 32.600 -0.014 0.000 1.457 22 M HN 0.532 nan 8.290 nan 0.000 0.486 23 N N 0.899 119.605 118.700 0.009 0.000 2.419 23 N HA 0.178 4.929 4.740 0.019 0.000 0.277 23 N C 0.679 176.222 175.510 0.055 0.000 1.006 23 N CA -0.255 52.812 53.050 0.028 0.000 0.923 23 N CB 1.162 39.663 38.487 0.024 0.000 1.140 23 N HN 0.048 nan 8.380 nan 0.000 0.488 24 R N 2.758 123.298 120.500 0.067 0.000 2.091 24 R HA -0.153 4.198 4.340 0.019 0.000 0.238 24 R C 0.329 176.682 176.300 0.089 0.000 1.136 24 R CA 1.834 57.994 56.100 0.100 0.000 0.959 24 R CB -0.114 30.236 30.300 0.083 0.000 0.856 24 R HN 0.660 nan 8.270 nan 0.000 0.437 25 D N 0.713 121.148 120.400 0.059 0.000 2.092 25 D HA -0.169 4.482 4.640 0.019 0.000 0.193 25 D C 1.510 177.843 176.300 0.054 0.000 0.994 25 D CA 1.516 55.545 54.000 0.048 0.000 0.828 25 D CB -0.414 40.407 40.800 0.036 0.000 0.963 25 D HN 0.327 nan 8.370 nan 0.000 0.450 26 D N 0.407 120.839 120.400 0.054 0.000 2.117 26 D HA -0.062 4.590 4.640 0.019 0.000 0.198 26 D C 2.040 178.383 176.300 0.073 0.000 0.982 26 D CA 1.144 55.177 54.000 0.054 0.000 0.828 26 D CB -0.331 40.494 40.800 0.042 0.000 0.967 26 D HN 0.136 nan 8.370 nan 0.000 0.464 27 A N 1.011 123.893 122.820 0.103 0.000 1.883 27 A HA -0.139 4.192 4.320 0.019 0.000 0.217 27 A C 2.408 180.109 177.584 0.195 0.000 1.186 27 A CA 1.027 53.182 52.037 0.197 0.000 0.624 27 A CB -0.832 18.351 19.000 0.305 0.000 0.822 27 A HN 0.194 nan 8.150 nan 0.000 0.444 28 L N -1.319 119.967 121.223 0.105 0.000 2.093 28 L HA -0.138 4.213 4.340 0.019 0.000 0.208 28 L C 2.795 179.702 176.870 0.062 0.000 1.085 28 L CA 1.550 56.404 54.840 0.023 0.000 0.755 28 L CB -0.484 41.584 42.059 0.016 0.000 0.904 28 L HN 0.470 nan 8.230 nan 0.000 0.435 29 R N 0.158 120.685 120.500 0.045 0.000 2.073 29 R HA -0.151 4.200 4.340 0.019 0.000 0.234 29 R C 2.213 178.495 176.300 -0.030 0.000 1.134 29 R CA 1.716 57.826 56.100 0.016 0.000 0.952 29 R CB -0.197 30.121 30.300 0.030 0.000 0.850 29 R HN 0.135 nan 8.270 nan 0.000 0.433 30 V N 0.416 120.332 119.914 0.003 0.000 2.307 30 V HA -0.221 3.911 4.120 0.019 0.000 0.245 30 V C 2.271 178.325 176.094 -0.067 0.000 1.045 30 V CA 2.318 64.624 62.300 0.010 0.000 1.024 30 V CB -0.616 31.262 31.823 0.093 0.000 0.651 30 V HN 0.484 nan 8.190 nan 0.000 0.449 31 T N 0.501 114.990 114.554 -0.108 0.000 2.684 31 T HA -0.140 4.221 4.350 0.019 0.000 0.267 31 T C 1.927 176.188 174.700 -0.732 0.000 1.036 31 T CA 1.648 63.592 62.100 -0.259 0.000 1.148 31 T CB -0.751 68.034 68.868 -0.138 0.000 0.863 31 T HN 0.617 nan 8.240 nan 0.000 0.436 32 G N 1.073 109.198 108.800 -1.125 0.000 2.422 32 G HA2 -0.194 3.777 3.960 0.019 0.000 0.218 32 G HA3 -0.194 3.777 3.960 0.019 0.000 0.218 32 G C 1.408 176.022 174.900 -0.475 0.000 1.146 32 G CA 0.613 44.976 45.100 -1.228 0.000 0.769 32 G HN 0.523 nan 8.290 nan 0.000 0.547 33 E N -0.331 119.709 120.200 -0.266 0.000 2.347 33 E HA -0.019 4.343 4.350 0.019 0.000 0.196 33 E C 2.289 178.867 176.600 -0.037 0.000 1.008 33 E CA 0.946 57.283 56.400 -0.106 0.000 0.852 33 E CB 0.133 29.807 29.700 -0.044 0.000 0.783 33 E HN 0.508 nan 8.360 nan 0.000 0.505 34 V N -1.922 117.954 119.914 -0.064 0.000 3.427 34 V HA 0.266 4.397 4.120 0.019 0.000 0.305 34 V C 1.646 177.748 176.094 0.013 0.000 1.412 34 V CA -0.216 62.130 62.300 0.077 0.000 1.086 34 V CB 0.502 32.374 31.823 0.083 0.000 0.964 34 V HN -0.049 nan 8.190 nan 0.000 0.439 35 R N 3.191 123.609 120.500 -0.136 0.000 2.159 35 R HA -0.162 4.189 4.340 0.019 0.000 0.237 35 R C 2.049 178.281 176.300 -0.113 0.000 1.131 35 R CA 2.250 58.274 56.100 -0.127 0.000 0.982 35 R CB -0.580 29.611 30.300 -0.183 0.000 0.868 35 R HN 0.847 nan 8.270 nan 0.000 0.453 36 E N -1.726 118.344 120.200 -0.216 0.000 2.418 36 E HA -0.175 4.186 4.350 0.019 0.000 0.197 36 E C 0.705 177.013 176.600 -0.487 0.000 1.026 36 E CA 1.013 57.182 56.400 -0.385 0.000 0.862 36 E CB -0.119 29.244 29.700 -0.562 0.000 0.799 36 E HN 0.541 nan 8.360 nan 0.000 0.518 37 Y N 0.360 120.649 120.300 -0.017 0.000 2.589 37 Y HA 0.395 4.956 4.550 0.019 0.000 0.271 37 Y C 0.957 176.860 175.900 0.005 0.000 1.107 37 Y CA -0.494 57.602 58.100 -0.005 0.000 1.273 37 Y CB 1.079 39.534 38.460 -0.008 0.000 1.266 37 Y HN -0.115 nan 8.280 nan 0.000 0.504 38 I N 1.540 122.196 120.570 0.143 0.000 2.465 38 I HA 0.174 4.355 4.170 0.019 0.000 0.291 38 I C -0.447 175.712 176.117 0.069 0.000 1.014 38 I CA -0.475 60.886 61.300 0.101 0.000 1.093 38 I CB 1.805 39.865 38.000 0.100 0.000 1.267 38 I HN 0.110 nan 8.210 nan 0.000 0.431 39 D N 2.363 122.807 120.400 0.073 0.000 2.469 39 D HA 0.067 4.718 4.640 0.019 0.000 0.213 39 D C -0.082 176.270 176.300 0.086 0.000 1.135 39 D CA 0.062 54.105 54.000 0.072 0.000 0.834 39 D CB 0.701 41.535 40.800 0.056 0.000 1.009 39 D HN 0.298 nan 8.370 nan 0.000 0.507 40 T N 0.451 115.058 114.554 0.089 0.000 2.881 40 T HA 0.509 4.870 4.350 0.019 0.000 0.291 40 T C -0.728 174.018 174.700 0.078 0.000 0.990 40 T CA -0.542 61.607 62.100 0.081 0.000 0.976 40 T CB 2.316 71.233 68.868 0.081 0.000 0.970 40 T HN -0.133 nan 8.240 nan 0.000 0.438 41 V N 3.449 123.407 119.914 0.074 0.000 2.540 41 V HA 0.531 4.663 4.120 0.019 0.000 0.302 41 V C -0.038 176.036 176.094 -0.034 0.000 1.035 41 V CA -1.020 61.317 62.300 0.062 0.000 0.873 41 V CB 2.061 33.982 31.823 0.164 0.000 0.992 41 V HN 0.726 nan 8.190 nan 0.000 0.428 42 K N 4.832 125.198 120.400 -0.057 0.000 2.240 42 K HA 0.591 4.923 4.320 0.019 0.000 0.271 42 K C -1.267 175.248 176.600 -0.143 0.000 1.018 42 K CA -0.537 55.674 56.287 -0.126 0.000 0.874 42 K CB 0.844 33.273 32.500 -0.118 0.000 1.098 42 K HN 0.477 nan 8.250 nan 0.000 0.458 43 I N 3.108 123.554 120.570 -0.207 0.000 2.530 43 I HA 0.417 4.598 4.170 0.019 0.000 0.297 43 I C 0.694 176.734 176.117 -0.127 0.000 1.011 43 I CA -0.516 60.663 61.300 -0.201 0.000 1.107 43 I CB 1.380 39.201 38.000 -0.297 0.000 1.285 43 I HN 0.844 nan 8.210 nan 0.000 0.436 44 G N 3.604 112.380 108.800 -0.039 0.000 3.016 44 G HA2 0.410 4.381 3.960 0.019 0.000 0.270 44 G HA3 0.410 4.381 3.960 0.019 0.000 0.270 44 G C 0.247 175.202 174.900 0.091 0.000 1.352 44 G CA -0.265 44.857 45.100 0.037 0.000 1.060 44 G HN 0.563 nan 8.290 nan 0.000 0.538 45 Y N 0.306 120.639 120.300 0.055 0.000 2.274 45 Y HA -0.076 4.487 4.550 0.022 0.000 0.290 45 Y C 0.071 175.923 175.900 -0.079 0.000 1.145 45 Y CA 1.156 59.181 58.100 -0.125 0.000 1.203 45 Y CB -0.541 37.794 38.460 -0.208 0.000 0.984 45 Y HN 0.331 nan 8.280 nan 0.000 0.533 46 P HA -0.236 nan 4.420 nan 0.000 0.215 46 P C 1.589 178.903 177.300 0.023 0.000 1.157 46 P CA 1.354 64.478 63.100 0.040 0.000 0.874 46 P CB -0.010 31.700 31.700 0.016 0.000 0.790 47 L N -0.961 120.271 121.223 0.016 0.000 2.068 47 L HA -0.063 4.288 4.340 0.019 0.000 0.204 47 L C 2.195 179.081 176.870 0.027 0.000 1.076 47 L CA 1.692 56.535 54.840 0.006 0.000 0.753 47 L CB -1.162 40.879 42.059 -0.030 0.000 0.910 47 L HN -0.211 nan 8.230 nan 0.000 0.439 48 V N -0.103 119.843 119.914 0.053 0.000 2.343 48 V HA -0.287 3.844 4.120 0.019 0.000 0.247 48 V C 2.514 178.634 176.094 0.042 0.000 1.051 48 V CA 1.981 64.323 62.300 0.071 0.000 1.036 48 V CB -0.492 31.414 31.823 0.140 0.000 0.654 48 V HN 0.429 nan 8.190 nan 0.000 0.451 49 L N -0.758 120.483 121.223 0.030 0.000 2.217 49 L HA -0.066 4.285 4.340 0.019 0.000 0.211 49 L C 2.454 179.314 176.870 -0.016 0.000 1.107 49 L CA 1.123 55.949 54.840 -0.024 0.000 0.783 49 L CB -0.454 41.562 42.059 -0.072 0.000 0.919 49 L HN 0.288 nan 8.230 nan 0.000 0.442 50 S N -0.734 114.966 115.700 0.000 0.000 2.406 50 S HA -0.033 4.448 4.470 0.019 0.000 0.224 50 S C 1.583 176.189 174.600 0.010 0.000 1.030 50 S CA 0.809 59.010 58.200 0.002 0.000 0.958 50 S CB 0.128 63.331 63.200 0.005 0.000 0.811 50 S HN 0.382 nan 8.310 nan 0.000 0.489 51 E N 0.110 120.323 120.200 0.021 0.000 2.511 51 E HA 0.343 4.705 4.350 0.019 0.000 0.209 51 E C 0.766 177.385 176.600 0.032 0.000 0.986 51 E CA 0.255 56.674 56.400 0.031 0.000 0.974 51 E CB 0.947 30.677 29.700 0.050 0.000 1.030 51 E HN 0.402 nan 8.360 nan 0.000 0.490 52 G N 1.676 110.493 108.800 0.028 0.000 2.650 52 G HA2 -0.189 3.782 3.960 0.019 0.000 0.686 52 G HA3 -0.189 3.782 3.960 0.019 0.000 0.686 52 G C 0.503 175.430 174.900 0.046 0.000 1.205 52 G CA -0.264 44.854 45.100 0.030 0.000 0.781 52 G HN -0.085 nan 8.290 nan 0.000 0.648 53 M N 0.454 120.085 119.600 0.052 0.000 2.460 53 M HA -0.024 4.467 4.480 0.019 0.000 0.263 53 M C 1.783 178.120 176.300 0.062 0.000 1.071 53 M CA 1.346 56.691 55.300 0.075 0.000 1.096 53 M CB -0.795 31.856 32.600 0.084 0.000 1.408 53 M HN 0.622 nan 8.290 nan 0.000 0.463 54 D N 0.337 120.768 120.400 0.051 0.000 2.351 54 D HA -0.108 4.544 4.640 0.019 0.000 0.216 54 D C 1.762 178.100 176.300 0.063 0.000 0.968 54 D CA 0.619 54.648 54.000 0.048 0.000 0.899 54 D CB -0.184 40.639 40.800 0.037 0.000 0.907 54 D HN 0.300 nan 8.370 nan 0.000 0.514 55 I N 0.726 121.341 120.570 0.075 0.000 2.493 55 I HA -0.178 4.003 4.170 0.019 0.000 0.254 55 I C 1.965 178.167 176.117 0.141 0.000 1.160 55 I CA 0.717 62.093 61.300 0.126 0.000 1.445 55 I CB -0.013 38.053 38.000 0.111 0.000 1.086 55 I HN -0.072 nan 8.210 nan 0.000 0.433 56 I N 0.149 120.750 120.570 0.051 0.000 2.202 56 I HA -0.264 3.917 4.170 0.019 0.000 0.242 56 I C 2.575 178.745 176.117 0.088 0.000 1.091 56 I CA 1.277 62.589 61.300 0.020 0.000 1.368 56 I CB -0.667 37.333 38.000 -0.000 0.000 1.058 56 I HN 0.241 nan 8.210 nan 0.000 0.410 57 A N 0.306 123.168 122.820 0.070 0.000 1.933 57 A HA -0.275 4.056 4.320 0.019 0.000 0.218 57 A C 2.286 179.895 177.584 0.042 0.000 1.175 57 A CA 2.017 54.085 52.037 0.052 0.000 0.628 57 A CB -0.646 18.375 19.000 0.035 0.000 0.814 57 A HN 0.531 nan 8.150 nan 0.000 0.444 58 E N -1.328 118.908 120.200 0.061 0.000 2.072 58 E HA -0.178 4.183 4.350 0.019 0.000 0.191 58 E C 1.611 178.150 176.600 -0.102 0.000 0.985 58 E CA 1.147 57.538 56.400 -0.016 0.000 0.801 58 E CB -0.257 29.451 29.700 0.013 0.000 0.750 58 E HN 0.541 nan 8.360 nan 0.000 0.452 59 F N 1.120 120.978 119.950 -0.155 0.000 2.134 59 F HA -0.085 4.453 4.527 0.018 0.000 0.299 59 F C 2.482 178.210 175.800 -0.120 0.000 1.097 59 F CA 1.411 59.326 58.000 -0.141 0.000 1.264 59 F CB -0.156 38.878 39.000 0.056 0.000 1.001 59 F HN -0.030 nan 8.300 nan 0.000 0.479 60 R N -0.132 120.443 120.500 0.125 0.000 2.073 60 R HA -0.129 4.222 4.340 0.019 0.000 0.229 60 R C 2.232 178.527 176.300 -0.009 0.000 1.120 60 R CA 1.338 57.481 56.100 0.072 0.000 0.967 60 R CB -0.408 29.931 30.300 0.065 0.000 0.862 60 R HN 0.183 nan 8.270 nan 0.000 0.436 61 K N 0.944 121.309 120.400 -0.058 0.000 2.148 61 K HA -0.096 4.235 4.320 0.019 0.000 0.204 61 K C 1.974 178.483 176.600 -0.151 0.000 1.050 61 K CA 1.167 57.405 56.287 -0.082 0.000 0.942 61 K CB 0.189 32.645 32.500 -0.074 0.000 0.724 61 K HN 0.087 nan 8.250 nan 0.000 0.446 62 R N -1.225 119.073 120.500 -0.337 0.000 2.140 62 R HA 0.061 4.412 4.340 0.019 0.000 0.213 62 R C 1.541 177.640 176.300 -0.334 0.000 1.059 62 R CA 0.964 56.760 56.100 -0.506 0.000 1.000 62 R CB 0.181 29.872 30.300 -1.014 0.000 0.910 62 R HN 0.217 nan 8.270 nan 0.000 0.455 63 F N -1.310 118.614 119.950 -0.044 0.000 2.746 63 F HA 0.314 4.853 4.527 0.019 0.000 0.313 63 F C 1.235 177.037 175.800 0.002 0.000 1.095 63 F CA -0.092 57.889 58.000 -0.033 0.000 1.224 63 F CB 0.952 39.920 39.000 -0.052 0.000 1.060 63 F HN 0.084 nan 8.300 nan 0.000 0.584 64 G N 2.067 110.953 108.800 0.143 0.000 2.249 64 G HA2 -0.335 3.637 3.960 0.019 0.000 0.273 64 G HA3 -0.335 3.637 3.960 0.019 0.000 0.273 64 G C 0.192 175.166 174.900 0.122 0.000 1.036 64 G CA 0.173 45.334 45.100 0.102 0.000 0.824 64 G HN 0.538 nan 8.290 nan 0.000 0.504 65 C N -1.463 117.944 119.300 0.179 0.000 2.362 65 C HA 0.895 5.366 4.460 0.019 0.000 0.363 65 C C 0.979 176.046 174.990 0.128 0.000 1.220 65 C CA -1.648 57.469 59.018 0.165 0.000 2.379 65 C CB 1.330 29.212 27.740 0.237 0.000 2.351 65 C HN 0.778 nan 8.230 nan 0.000 0.582 66 R N 1.341 121.898 120.500 0.095 0.000 2.441 66 R HA 0.578 4.929 4.340 0.019 0.000 0.284 66 R C -0.932 175.403 176.300 0.058 0.000 1.070 66 R CA -0.378 55.760 56.100 0.064 0.000 1.047 66 R CB 0.393 30.721 30.300 0.048 0.000 1.016 66 R HN 0.781 nan 8.270 nan 0.000 0.477 67 I N 6.241 126.827 120.570 0.026 0.000 2.436 67 I HA 0.321 4.502 4.170 0.019 0.000 0.289 67 I C -0.125 175.947 176.117 -0.075 0.000 1.010 67 I CA -0.777 60.505 61.300 -0.029 0.000 1.098 67 I CB 1.745 39.716 38.000 -0.048 0.000 1.266 67 I HN 0.642 nan 8.210 nan 0.000 0.434 68 I N 5.190 125.676 120.570 -0.140 0.000 2.339 68 I HA 0.410 4.592 4.170 0.019 0.000 0.290 68 I C 0.474 176.396 176.117 -0.324 0.000 0.994 68 I CA -0.650 60.523 61.300 -0.213 0.000 1.191 68 I CB 1.863 39.684 38.000 -0.297 0.000 1.343 68 I HN 0.606 nan 8.210 nan 0.000 0.458 69 A N 4.589 127.138 122.820 -0.452 0.000 2.343 69 A HA 0.195 4.526 4.320 0.019 0.000 0.305 69 A C -0.075 177.047 177.584 -0.770 0.000 1.308 69 A CA -0.342 51.178 52.037 -0.861 0.000 0.949 69 A CB -0.010 18.137 19.000 -1.422 0.000 1.148 69 A HN 0.674 nan 8.150 nan 0.000 0.545 70 D N 3.071 123.176 120.400 -0.491 0.000 2.558 70 D HA 0.184 4.835 4.640 0.019 0.000 0.221 70 D C 0.077 176.324 176.300 -0.089 0.000 1.143 70 D CA 0.003 53.851 54.000 -0.254 0.000 1.010 70 D CB -0.598 40.105 40.800 -0.160 0.000 1.068 70 D HN 0.567 nan 8.370 nan 0.000 0.511 71 F N 1.102 120.818 119.950 -0.391 0.000 2.695 71 F HA 0.126 4.664 4.527 0.018 0.000 0.303 71 F C 1.204 176.931 175.800 -0.122 0.000 1.091 71 F CA -0.727 56.953 58.000 -0.534 0.000 1.300 71 F CB 0.271 38.941 39.000 -0.549 0.000 1.071 71 F HN -0.017 nan 8.300 nan 0.000 0.578 72 K N 1.673 122.104 120.400 0.051 0.000 3.356 72 K HA -0.191 4.141 4.320 0.019 0.000 0.270 72 K C -0.302 176.408 176.600 0.183 0.000 0.901 72 K CA -0.216 56.068 56.287 -0.005 0.000 0.688 72 K CB -1.552 30.922 32.500 -0.042 0.000 1.460 72 K HN 0.033 nan 8.250 nan 0.000 0.458 73 V N 0.416 120.429 119.914 0.165 0.000 2.584 73 V HA 0.031 4.162 4.120 0.019 0.000 0.303 73 V C 1.117 177.339 176.094 0.213 0.000 1.035 73 V CA 1.269 63.682 62.300 0.187 0.000 1.172 73 V CB 0.910 32.810 31.823 0.130 0.000 0.896 73 V HN 0.567 nan 8.190 nan 0.000 0.486 74 A N 3.782 126.717 122.820 0.192 0.000 3.292 74 A HA 0.430 4.762 4.320 0.019 0.000 0.231 74 A C -0.214 177.428 177.584 0.097 0.000 0.952 74 A CA -0.442 51.696 52.037 0.168 0.000 1.044 74 A CB 0.052 19.157 19.000 0.176 0.000 1.236 74 A HN 0.737 nan 8.150 nan 0.000 0.525 75 D N 0.064 120.514 120.400 0.083 0.000 2.650 75 D HA 0.534 5.186 4.640 0.019 0.000 0.255 75 D C 0.448 176.776 176.300 0.046 0.000 1.135 75 D CA -0.358 53.673 54.000 0.052 0.000 1.099 75 D CB 1.528 42.353 40.800 0.041 0.000 1.273 75 D HN 0.471 nan 8.370 nan 0.000 0.628 76 I N -1.831 118.757 120.570 0.031 0.000 3.004 76 I HA 0.221 4.403 4.170 0.019 0.000 0.287 76 I C -1.804 174.331 176.117 0.030 0.000 1.144 76 I CA -1.408 59.908 61.300 0.026 0.000 1.353 76 I CB 0.328 38.338 38.000 0.017 0.000 1.417 76 I HN 0.116 nan 8.210 nan 0.000 0.602 77 P HA -0.261 nan 4.420 nan 0.000 0.217 77 P C 1.242 178.559 177.300 0.029 0.000 1.162 77 P CA 2.292 65.410 63.100 0.030 0.000 0.901 77 P CB -0.109 31.606 31.700 0.024 0.000 0.793 78 E N -1.465 118.749 120.200 0.023 0.000 2.110 78 E HA -0.147 4.215 4.350 0.019 0.000 0.193 78 E C 1.582 178.195 176.600 0.022 0.000 0.988 78 E CA 1.564 57.977 56.400 0.021 0.000 0.804 78 E CB -1.515 28.195 29.700 0.016 0.000 0.745 78 E HN 0.200 nan 8.360 nan 0.000 0.458 79 T N 1.075 115.642 114.554 0.021 0.000 2.857 79 T HA -0.057 4.304 4.350 0.019 0.000 0.266 79 T C 1.574 176.291 174.700 0.028 0.000 1.048 79 T CA 1.154 63.266 62.100 0.020 0.000 1.139 79 T CB -0.219 68.659 68.868 0.015 0.000 0.874 79 T HN 0.130 nan 8.240 nan 0.000 0.455 80 N N 1.215 119.937 118.700 0.036 0.000 2.149 80 N HA -0.098 4.653 4.740 0.019 0.000 0.188 80 N C 1.803 177.334 175.510 0.034 0.000 1.019 80 N CA 1.030 54.106 53.050 0.044 0.000 0.857 80 N CB -0.278 38.240 38.487 0.052 0.000 0.997 80 N HN 0.584 nan 8.380 nan 0.000 0.426 81 E N 0.924 121.145 120.200 0.036 0.000 2.051 81 E HA -0.176 4.186 4.350 0.019 0.000 0.192 81 E C 1.403 178.022 176.600 0.033 0.000 0.991 81 E CA 1.148 57.572 56.400 0.041 0.000 0.799 81 E CB 0.100 29.825 29.700 0.041 0.000 0.748 81 E HN 0.301 nan 8.360 nan 0.000 0.449 82 K N 0.186 120.602 120.400 0.027 0.000 2.057 82 K HA -0.096 4.236 4.320 0.019 0.000 0.206 82 K C 2.256 178.866 176.600 0.016 0.000 1.050 82 K CA 1.325 57.626 56.287 0.023 0.000 0.935 82 K CB -0.108 32.403 32.500 0.018 0.000 0.715 82 K HN 0.242 nan 8.250 nan 0.000 0.439 83 I N 0.801 121.382 120.570 0.018 0.000 2.179 83 I HA -0.350 3.832 4.170 0.019 0.000 0.242 83 I C 2.415 178.512 176.117 -0.033 0.000 1.088 83 I CA 0.972 62.290 61.300 0.029 0.000 1.357 83 I CB -0.374 37.667 38.000 0.069 0.000 1.051 83 I HN 0.256 nan 8.210 nan 0.000 0.409 84 C N 0.187 119.428 119.300 -0.099 0.000 2.429 84 C HA -0.150 4.321 4.460 0.019 0.000 0.277 84 C C 2.975 177.779 174.990 -0.310 0.000 1.262 84 C CA 0.824 59.636 59.018 -0.343 0.000 1.733 84 C CB -1.141 26.481 27.740 -0.198 0.000 2.010 84 C HN 0.449 nan 8.230 nan 0.000 0.483 85 R N 1.000 121.482 120.500 -0.028 0.000 2.081 85 R HA -0.113 4.239 4.340 0.019 0.000 0.235 85 R C 2.222 178.556 176.300 0.057 0.000 1.131 85 R CA 1.709 57.860 56.100 0.085 0.000 0.960 85 R CB -0.375 29.976 30.300 0.085 0.000 0.856 85 R HN 0.487 nan 8.270 nan 0.000 0.436 86 A N -0.311 122.521 122.820 0.020 0.000 1.902 86 A HA -0.117 4.214 4.320 0.019 0.000 0.217 86 A C 2.130 179.738 177.584 0.041 0.000 1.181 86 A CA 1.947 54.007 52.037 0.038 0.000 0.623 86 A CB -0.757 18.267 19.000 0.039 0.000 0.818 86 A HN 0.439 nan 8.150 nan 0.000 0.443 87 T N -0.488 114.052 114.554 -0.024 0.000 2.777 87 T HA -0.058 4.304 4.350 0.019 0.000 0.266 87 T C 1.465 176.147 174.700 -0.031 0.000 1.040 87 T CA 1.428 63.499 62.100 -0.049 0.000 1.141 87 T CB -0.370 68.386 68.868 -0.187 0.000 0.868 87 T HN 0.386 nan 8.240 nan 0.000 0.444 88 F N 1.638 121.601 119.950 0.022 0.000 2.259 88 F HA 0.139 4.675 4.527 0.016 0.000 0.298 88 F C 2.297 178.103 175.800 0.011 0.000 1.088 88 F CA 0.225 58.226 58.000 0.002 0.000 1.358 88 F CB -0.491 38.511 39.000 0.003 0.000 1.040 88 F HN -0.036 nan 8.300 nan 0.000 0.505 89 K N 0.324 120.842 120.400 0.197 0.000 2.097 89 K HA -0.059 4.272 4.320 0.019 0.000 0.206 89 K C 2.164 178.820 176.600 0.093 0.000 1.049 89 K CA 1.190 57.549 56.287 0.120 0.000 0.933 89 K CB -0.813 31.740 32.500 0.088 0.000 0.717 89 K HN 0.227 nan 8.250 nan 0.000 0.442 90 A N 0.012 122.886 122.820 0.091 0.000 2.216 90 A HA 0.081 4.413 4.320 0.019 0.000 0.214 90 A C 1.473 179.099 177.584 0.070 0.000 1.160 90 A CA 1.595 53.676 52.037 0.073 0.000 0.725 90 A CB -0.261 18.785 19.000 0.077 0.000 0.784 90 A HN 0.445 nan 8.150 nan 0.000 0.472 91 G N -2.676 106.178 108.800 0.091 0.000 2.192 91 G HA2 0.177 4.148 3.960 0.019 0.000 0.193 91 G HA3 0.177 4.148 3.960 0.019 0.000 0.193 91 G C 0.406 175.357 174.900 0.084 0.000 0.999 91 G CA 0.083 45.230 45.100 0.078 0.000 0.659 91 G HN 1.526 nan 8.290 nan 0.000 0.503 92 A N 0.511 123.394 122.820 0.106 0.000 2.511 92 A HA 0.497 4.828 4.320 0.019 0.000 0.242 92 A C 1.169 178.859 177.584 0.176 0.000 1.069 92 A CA 0.980 53.070 52.037 0.088 0.000 0.763 92 A CB 0.248 19.244 19.000 -0.007 0.000 1.001 92 A HN 0.251 nan 8.150 nan 0.000 0.498 93 D N 0.677 121.130 120.400 0.089 0.000 2.249 93 D HA 0.263 4.914 4.640 0.019 0.000 0.205 93 D C 0.699 177.061 176.300 0.102 0.000 0.962 93 D CA 1.705 55.736 54.000 0.053 0.000 0.860 93 D CB 0.298 41.116 40.800 0.029 0.000 0.955 93 D HN 0.713 nan 8.370 nan 0.000 0.505 94 A N 0.181 123.115 122.820 0.189 0.000 2.609 94 A HA 0.669 5.000 4.320 0.019 0.000 0.291 94 A C -1.587 176.104 177.584 0.179 0.000 1.096 94 A CA -0.589 51.625 52.037 0.295 0.000 0.684 94 A CB 1.906 21.123 19.000 0.362 0.000 1.282 94 A HN 0.075 nan 8.150 nan 0.000 0.412 95 I N 0.605 121.293 120.570 0.197 0.000 2.686 95 I HA 0.594 4.775 4.170 0.019 0.000 0.295 95 I C -1.492 174.639 176.117 0.024 0.000 1.114 95 I CA -1.129 60.127 61.300 -0.073 0.000 1.038 95 I CB 1.666 39.524 38.000 -0.237 0.000 1.238 95 I HN 0.620 nan 8.210 nan 0.000 0.420 96 I N 7.184 127.701 120.570 -0.088 0.000 2.331 96 I HA 0.401 4.583 4.170 0.019 0.000 0.292 96 I C -0.741 175.365 176.117 -0.018 0.000 0.998 96 I CA -0.616 60.672 61.300 -0.020 0.000 1.267 96 I CB 1.550 39.484 38.000 -0.109 0.000 1.386 96 I HN 0.191 nan 8.210 nan 0.000 0.476 97 V N 5.277 125.205 119.914 0.024 0.000 2.680 97 V HA 0.357 4.488 4.120 0.019 0.000 0.309 97 V C -0.037 176.088 176.094 0.051 0.000 1.052 97 V CA -0.895 61.432 62.300 0.044 0.000 0.908 97 V CB 1.865 33.732 31.823 0.074 0.000 1.001 97 V HN 0.554 nan 8.190 nan 0.000 0.431 98 H N 2.016 121.150 119.070 0.107 0.000 2.629 98 H HA 0.260 4.828 4.556 0.021 0.000 0.357 98 H C 0.998 176.407 175.328 0.134 0.000 1.121 98 H CA 0.867 56.992 56.048 0.128 0.000 1.406 98 H CB 1.894 31.737 29.762 0.135 0.000 1.456 98 H HN 0.852 nan 8.280 nan 0.000 0.579 99 G N 2.179 111.178 108.800 0.333 0.000 2.833 99 G HA2 -0.149 3.822 3.960 0.019 0.000 0.210 99 G HA3 -0.149 3.822 3.960 0.019 0.000 0.210 99 G C 1.381 176.413 174.900 0.219 0.000 1.139 99 G CA -0.229 45.008 45.100 0.228 0.000 0.771 99 G HN 0.526 nan 8.290 nan 0.000 0.535 100 F N 2.398 122.413 119.950 0.108 0.000 2.192 100 F HA 0.004 4.542 4.527 0.018 0.000 0.301 100 F C -0.040 175.766 175.800 0.010 0.000 1.079 100 F CA 1.049 59.068 58.000 0.033 0.000 1.303 100 F CB -0.416 38.560 39.000 -0.040 0.000 1.024 100 F HN 0.129 nan 8.300 nan 0.000 0.494 101 P HA 0.175 nan 4.420 nan 0.000 0.237 101 P C -0.010 177.300 177.300 0.016 0.000 1.178 101 P CA 1.147 64.294 63.100 0.078 0.000 0.766 101 P CB -0.117 31.644 31.700 0.101 0.000 0.876 102 G N -1.234 107.568 108.800 0.004 0.000 2.541 102 G HA2 0.054 4.026 3.960 0.019 0.000 0.686 102 G HA3 0.054 4.026 3.960 0.019 0.000 0.686 102 G C 0.743 175.653 174.900 0.017 0.000 1.286 102 G CA -0.474 44.618 45.100 -0.012 0.000 0.894 102 G HN 0.094 nan 8.290 nan 0.000 0.575 103 A N -0.309 122.516 122.820 0.009 0.000 1.902 103 A HA 0.064 4.396 4.320 0.019 0.000 0.217 103 A C 2.164 179.761 177.584 0.023 0.000 1.181 103 A CA 2.702 54.751 52.037 0.019 0.000 0.623 103 A CB -0.626 18.382 19.000 0.013 0.000 0.818 103 A HN 1.470 nan 8.150 nan 0.000 0.443 104 D N -0.325 120.085 120.400 0.018 0.000 2.144 104 D HA -0.083 4.568 4.640 0.019 0.000 0.200 104 D C 1.807 178.124 176.300 0.029 0.000 0.978 104 D CA 1.595 55.607 54.000 0.020 0.000 0.833 104 D CB -0.909 39.900 40.800 0.015 0.000 0.961 104 D HN 0.290 nan 8.370 nan 0.000 0.470 105 S N -0.340 115.381 115.700 0.034 0.000 2.383 105 S HA -0.065 4.416 4.470 0.019 0.000 0.227 105 S C 2.170 176.803 174.600 0.055 0.000 1.026 105 S CA 0.819 59.047 58.200 0.047 0.000 0.981 105 S CB -0.190 63.044 63.200 0.057 0.000 0.818 105 S HN 0.203 nan 8.310 nan 0.000 0.472 106 V N 1.530 121.476 119.914 0.054 0.000 2.379 106 V HA -0.068 4.063 4.120 0.019 0.000 0.245 106 V C 2.424 178.544 176.094 0.043 0.000 1.044 106 V CA 1.510 63.843 62.300 0.054 0.000 1.036 106 V CB -0.548 31.305 31.823 0.051 0.000 0.664 106 V HN 0.360 nan 8.190 nan 0.000 0.453 107 R N 0.360 120.882 120.500 0.036 0.000 2.096 107 R HA -0.162 4.189 4.340 0.019 0.000 0.235 107 R C 2.287 178.610 176.300 0.038 0.000 1.127 107 R CA 1.536 57.654 56.100 0.031 0.000 0.968 107 R CB -0.408 29.907 30.300 0.025 0.000 0.861 107 R HN 0.494 nan 8.270 nan 0.000 0.440 108 A N 0.233 123.078 122.820 0.042 0.000 1.940 108 A HA -0.202 4.129 4.320 0.019 0.000 0.219 108 A C 2.406 180.027 177.584 0.063 0.000 1.176 108 A CA 1.683 53.748 52.037 0.046 0.000 0.631 108 A CB -0.813 18.213 19.000 0.043 0.000 0.814 108 A HN 0.584 nan 8.150 nan 0.000 0.446 109 C N -0.960 118.380 119.300 0.068 0.000 2.466 109 C HA 0.028 4.499 4.460 0.019 0.000 0.278 109 C C 2.596 177.658 174.990 0.120 0.000 1.288 109 C CA 0.821 59.895 59.018 0.094 0.000 1.722 109 C CB -1.482 26.306 27.740 0.081 0.000 2.017 109 C HN 0.627 nan 8.230 nan 0.000 0.488 110 L N 1.385 122.653 121.223 0.075 0.000 2.083 110 L HA -0.149 4.203 4.340 0.019 0.000 0.209 110 L C 2.340 179.240 176.870 0.049 0.000 1.083 110 L CA 1.258 56.129 54.840 0.051 0.000 0.752 110 L CB -0.745 41.325 42.059 0.019 0.000 0.899 110 L HN 0.423 nan 8.230 nan 0.000 0.433 111 N N -0.131 118.601 118.700 0.053 0.000 2.084 111 N HA -0.146 4.605 4.740 0.019 0.000 0.190 111 N C 1.891 177.437 175.510 0.060 0.000 1.030 111 N CA 1.334 54.410 53.050 0.044 0.000 0.849 111 N CB -0.538 37.974 38.487 0.041 0.000 1.012 111 N HN 0.113 nan 8.380 nan 0.000 0.423 112 V N 1.525 121.503 119.914 0.108 0.000 2.427 112 V HA -0.146 3.985 4.120 0.019 0.000 0.248 112 V C 2.399 178.578 176.094 0.142 0.000 1.051 112 V CA 1.673 64.068 62.300 0.158 0.000 1.048 112 V CB -0.989 30.977 31.823 0.239 0.000 0.666 112 V HN 0.291 nan 8.190 nan 0.000 0.456 113 A N -0.029 122.880 122.820 0.148 0.000 1.933 113 A HA -0.244 4.087 4.320 0.019 0.000 0.218 113 A C 2.196 179.697 177.584 -0.139 0.000 1.175 113 A CA 2.000 53.974 52.037 -0.104 0.000 0.628 113 A CB -0.435 18.558 19.000 -0.010 0.000 0.814 113 A HN 0.560 nan 8.150 nan 0.000 0.444 114 E N 0.201 120.370 120.200 -0.051 0.000 2.047 114 E HA -0.209 4.152 4.350 0.019 0.000 0.191 114 E C 1.987 178.555 176.600 -0.054 0.000 0.987 114 E CA 1.645 58.013 56.400 -0.053 0.000 0.799 114 E CB -0.281 29.405 29.700 -0.023 0.000 0.752 114 E HN 0.708 nan 8.360 nan 0.000 0.449 115 E N -0.509 119.674 120.200 -0.028 0.000 2.110 115 E HA -0.189 4.172 4.350 0.019 0.000 0.193 115 E C 1.557 178.131 176.600 -0.043 0.000 0.988 115 E CA 1.412 57.800 56.400 -0.019 0.000 0.804 115 E CB -0.056 29.652 29.700 0.013 0.000 0.745 115 E HN 0.360 nan 8.360 nan 0.000 0.458 116 M N -0.855 118.695 119.600 -0.083 0.000 2.428 116 M HA 0.215 4.706 4.480 0.019 0.000 0.239 116 M C 0.939 177.124 176.300 -0.192 0.000 1.121 116 M CA 0.553 55.778 55.300 -0.124 0.000 1.019 116 M CB 1.251 33.776 32.600 -0.124 0.000 1.485 116 M HN 0.265 nan 8.290 nan 0.000 0.484 117 G N 2.070 110.756 108.800 -0.189 0.000 2.221 117 G HA2 -0.208 3.763 3.960 0.019 0.000 0.265 117 G HA3 -0.208 3.763 3.960 0.019 0.000 0.265 117 G C -0.009 174.737 174.900 -0.258 0.000 1.041 117 G CA 0.014 45.006 45.100 -0.181 0.000 0.807 117 G HN 0.334 nan 8.290 nan 0.000 0.502 118 R N -0.600 119.647 120.500 -0.422 0.000 2.981 118 R HA 0.804 5.155 4.340 0.019 0.000 0.228 118 R C 0.002 176.100 176.300 -0.336 0.000 1.421 118 R CA -0.773 55.009 56.100 -0.530 0.000 1.073 118 R CB 0.516 30.029 30.300 -1.311 0.000 1.568 118 R HN 0.307 nan 8.270 nan 0.000 0.514 119 E N 0.348 120.431 120.200 -0.195 0.000 2.288 119 E HA 0.432 4.793 4.350 0.019 0.000 0.268 119 E C -0.983 175.699 176.600 0.137 0.000 0.885 119 E CA -0.913 55.461 56.400 -0.043 0.000 0.767 119 E CB 2.847 32.521 29.700 -0.043 0.000 1.220 119 E HN 0.084 nan 8.360 nan 0.000 0.427 120 V N 2.701 122.646 119.914 0.051 0.000 2.495 120 V HA 0.396 4.527 4.120 0.019 0.000 0.298 120 V C -0.855 175.225 176.094 -0.024 0.000 1.031 120 V CA -0.621 61.743 62.300 0.107 0.000 0.871 120 V CB 0.871 32.733 31.823 0.065 0.000 0.988 120 V HN 0.478 nan 8.190 nan 0.000 0.432 121 F N 4.705 124.635 119.950 -0.034 0.000 2.427 121 F HA 0.570 5.105 4.527 0.013 0.000 0.346 121 F C -0.106 175.642 175.800 -0.087 0.000 1.120 121 F CA -0.625 57.336 58.000 -0.064 0.000 1.033 121 F CB 1.737 40.730 39.000 -0.010 0.000 1.126 121 F HN 0.302 nan 8.300 nan 0.000 0.462 122 L N 5.576 126.775 121.223 -0.040 0.000 2.264 122 L HA 0.483 4.834 4.340 0.019 0.000 0.289 122 L C -1.008 175.942 176.870 0.132 0.000 1.044 122 L CA -0.627 54.215 54.840 0.005 0.000 0.807 122 L CB 0.841 42.839 42.059 -0.102 0.000 1.192 122 L HN 0.526 nan 8.230 nan 0.000 0.425 123 L N 4.975 126.267 121.223 0.114 0.000 2.283 123 L HA 0.334 4.685 4.340 0.019 0.000 0.287 123 L C 1.206 178.184 176.870 0.179 0.000 1.073 123 L CA 0.727 55.633 54.840 0.109 0.000 0.822 123 L CB 0.847 42.879 42.059 -0.045 0.000 1.186 123 L HN 0.908 nan 8.230 nan 0.000 0.436 124 T N 0.844 115.517 114.554 0.200 0.000 3.044 124 T HA 0.209 4.570 4.350 0.019 0.000 0.255 124 T C 0.560 175.364 174.700 0.173 0.000 1.073 124 T CA 0.432 62.651 62.100 0.199 0.000 1.125 124 T CB 0.090 69.067 68.868 0.182 0.000 0.908 124 T HN 0.634 nan 8.240 nan 0.000 0.480 125 E N -0.671 119.620 120.200 0.151 0.000 2.416 125 E HA 0.568 4.929 4.350 0.019 0.000 0.280 125 E C -1.922 174.756 176.600 0.130 0.000 1.055 125 E CA -0.893 55.587 56.400 0.133 0.000 0.825 125 E CB 1.753 31.505 29.700 0.086 0.000 1.312 125 E HN 0.224 nan 8.360 nan 0.000 0.452 126 M N 1.014 120.692 119.600 0.130 0.000 2.619 126 M HA 0.303 4.795 4.480 0.019 0.000 0.297 126 M C 0.233 176.592 176.300 0.098 0.000 1.229 126 M CA -0.681 54.721 55.300 0.171 0.000 0.860 126 M CB 2.205 35.009 32.600 0.340 0.000 1.741 126 M HN 0.595 nan 8.290 nan 0.000 0.462 127 S N -1.730 114.052 115.700 0.136 0.000 2.539 127 S HA 0.117 4.599 4.470 0.019 0.000 0.221 127 S C 0.401 175.030 174.600 0.049 0.000 0.987 127 S CA -0.513 57.721 58.200 0.056 0.000 0.929 127 S CB -0.436 62.796 63.200 0.053 0.000 0.832 127 S HN 0.780 nan 8.310 nan 0.000 0.492 128 H N 1.074 120.155 119.070 0.018 0.000 2.679 128 H HA 0.347 4.910 4.556 0.011 0.000 0.369 128 H C -2.220 173.111 175.328 0.005 0.000 1.178 128 H CA -1.433 54.623 56.048 0.013 0.000 1.419 128 H CB -0.502 29.272 29.762 0.020 0.000 1.458 128 H HN -0.076 nan 8.280 nan 0.000 0.605 129 P HA -0.147 nan 4.420 nan 0.000 0.216 129 P C 1.751 178.943 177.300 -0.179 0.000 1.157 129 P CA 2.463 65.509 63.100 -0.090 0.000 0.880 129 P CB -0.409 31.284 31.700 -0.012 0.000 0.791 130 G N -0.406 108.303 108.800 -0.152 0.000 2.498 130 G HA2 -0.204 3.767 3.960 0.019 0.000 0.219 130 G HA3 -0.204 3.767 3.960 0.019 0.000 0.219 130 G C 1.549 176.277 174.900 -0.287 0.000 1.119 130 G CA 0.698 45.719 45.100 -0.131 0.000 0.766 130 G HN 0.359 nan 8.290 nan 0.000 0.552 131 A N 0.906 123.332 122.820 -0.657 0.000 2.070 131 A HA -0.005 4.326 4.320 0.019 0.000 0.220 131 A C 2.085 179.543 177.584 -0.209 0.000 1.159 131 A CA 1.642 53.417 52.037 -0.436 0.000 0.656 131 A CB -0.259 18.449 19.000 -0.487 0.000 0.800 131 A HN 0.508 nan 8.150 nan 0.000 0.453 132 E N -0.501 119.574 120.200 -0.208 0.000 2.204 132 E HA -0.144 4.218 4.350 0.019 0.000 0.194 132 E C 1.909 178.388 176.600 -0.200 0.000 0.989 132 E CA 1.129 57.435 56.400 -0.157 0.000 0.824 132 E CB -0.290 29.327 29.700 -0.137 0.000 0.756 132 E HN 0.693 nan 8.360 nan 0.000 0.477 133 M N -0.607 118.816 119.600 -0.295 0.000 2.086 133 M HA -0.123 4.369 4.480 0.019 0.000 0.261 133 M C 1.213 177.031 176.300 -0.803 0.000 1.067 133 M CA 1.859 56.795 55.300 -0.607 0.000 1.116 133 M CB -0.011 32.136 32.600 -0.756 0.000 1.348 133 M HN 0.132 nan 8.290 nan 0.000 0.407 134 F N -2.306 117.623 119.950 -0.036 0.000 2.671 134 F HA 0.245 4.782 4.527 0.017 0.000 0.303 134 F C 1.796 177.646 175.800 0.083 0.000 0.935 134 F CA -0.357 57.660 58.000 0.027 0.000 1.136 134 F CB -0.022 38.941 39.000 -0.063 0.000 0.929 134 F HN -0.130 nan 8.300 nan 0.000 0.659 135 I N 0.739 121.396 120.570 0.145 0.000 2.179 135 I HA -0.298 3.883 4.170 0.019 0.000 0.242 135 I C 2.603 178.805 176.117 0.143 0.000 1.088 135 I CA 1.691 63.077 61.300 0.144 0.000 1.357 135 I CB -0.418 37.624 38.000 0.070 0.000 1.051 135 I HN 0.252 nan 8.210 nan 0.000 0.409 136 Q N 1.063 120.899 119.800 0.060 0.000 2.077 136 Q HA -0.214 4.137 4.340 0.019 0.000 0.206 136 Q C 2.156 178.194 176.000 0.064 0.000 0.989 136 Q CA 2.133 57.959 55.803 0.039 0.000 0.853 136 Q CB -0.361 28.369 28.738 -0.013 0.000 0.907 136 Q HN 0.566 nan 8.270 nan 0.000 0.418 137 G N -0.655 108.193 108.800 0.081 0.000 2.509 137 G HA2 -0.062 3.909 3.960 0.019 0.000 0.218 137 G HA3 -0.062 3.909 3.960 0.019 0.000 0.218 137 G C 1.123 176.091 174.900 0.114 0.000 1.124 137 G CA 0.637 45.788 45.100 0.085 0.000 0.776 137 G HN 0.463 nan 8.290 nan 0.000 0.547 138 A N 0.080 123.005 122.820 0.176 0.000 2.303 138 A HA 0.700 5.031 4.320 0.019 0.000 0.217 138 A C 2.461 180.130 177.584 0.142 0.000 1.205 138 A CA 1.196 53.334 52.037 0.167 0.000 0.875 138 A CB -0.120 19.045 19.000 0.275 0.000 0.910 138 A HN 0.467 nan 8.150 nan 0.000 0.501 139 A N 1.141 124.041 122.820 0.133 0.000 1.873 139 A HA -0.262 4.069 4.320 0.019 0.000 0.218 139 A C 1.709 179.339 177.584 0.078 0.000 1.193 139 A CA 2.170 54.273 52.037 0.111 0.000 0.629 139 A CB -0.633 18.415 19.000 0.081 0.000 0.826 139 A HN 0.416 nan 8.150 nan 0.000 0.447 140 D N -0.453 119.976 120.400 0.050 0.000 2.117 140 D HA -0.112 4.539 4.640 0.019 0.000 0.197 140 D C 1.942 178.263 176.300 0.035 0.000 0.987 140 D CA 1.271 55.288 54.000 0.028 0.000 0.829 140 D CB -0.302 40.507 40.800 0.014 0.000 0.961 140 D HN 0.438 nan 8.370 nan 0.000 0.460 141 E N 0.270 120.495 120.200 0.041 0.000 2.150 141 E HA -0.046 4.315 4.350 0.019 0.000 0.193 141 E C 2.446 179.077 176.600 0.051 0.000 0.985 141 E CA 0.153 56.574 56.400 0.034 0.000 0.814 141 E CB -0.086 29.625 29.700 0.018 0.000 0.752 141 E HN 0.410 nan 8.360 nan 0.000 0.466 142 I N 0.912 121.529 120.570 0.078 0.000 2.252 142 I HA -0.231 3.951 4.170 0.019 0.000 0.245 142 I C 2.422 178.620 176.117 0.135 0.000 1.102 142 I CA 0.942 62.308 61.300 0.110 0.000 1.385 142 I CB -0.290 37.805 38.000 0.158 0.000 1.064 142 I HN -0.008 nan 8.210 nan 0.000 0.414 143 A N 0.948 123.839 122.820 0.119 0.000 1.902 143 A HA -0.202 4.129 4.320 0.019 0.000 0.217 143 A C 2.390 180.034 177.584 0.100 0.000 1.181 143 A CA 1.452 53.558 52.037 0.114 0.000 0.623 143 A CB -0.551 18.451 19.000 0.003 0.000 0.818 143 A HN 0.309 nan 8.150 nan 0.000 0.443 144 R N -1.289 119.247 120.500 0.060 0.000 2.096 144 R HA -0.082 4.269 4.340 0.019 0.000 0.235 144 R C 2.323 178.664 176.300 0.070 0.000 1.127 144 R CA 1.497 57.626 56.100 0.049 0.000 0.968 144 R CB -0.415 29.902 30.300 0.028 0.000 0.861 144 R HN 0.708 nan 8.270 nan 0.000 0.440 145 M N 0.242 119.888 119.600 0.076 0.000 2.117 145 M HA -0.101 4.390 4.480 0.019 0.000 0.262 145 M C 2.051 178.409 176.300 0.095 0.000 1.065 145 M CA 2.107 57.448 55.300 0.069 0.000 1.114 145 M CB -0.337 32.299 32.600 0.059 0.000 1.361 145 M HN 0.230 nan 8.290 nan 0.000 0.408 146 G N -0.208 108.685 108.800 0.155 0.000 2.446 146 G HA2 -0.193 3.778 3.960 0.019 0.000 0.217 146 G HA3 -0.193 3.778 3.960 0.019 0.000 0.217 146 G C 1.326 176.342 174.900 0.193 0.000 1.168 146 G CA 1.113 46.328 45.100 0.191 0.000 0.771 146 G HN 0.405 nan 8.290 nan 0.000 0.551 147 V N 1.453 121.491 119.914 0.207 0.000 2.392 147 V HA -0.135 3.996 4.120 0.019 0.000 0.249 147 V C 2.046 178.193 176.094 0.088 0.000 1.059 147 V CA 2.023 64.412 62.300 0.149 0.000 1.051 147 V CB -0.330 31.545 31.823 0.087 0.000 0.658 147 V HN 0.306 nan 8.190 nan 0.000 0.455 148 D N -0.597 119.845 120.400 0.070 0.000 2.352 148 D HA 0.087 4.739 4.640 0.019 0.000 0.232 148 D C 1.352 177.676 176.300 0.039 0.000 1.055 148 D CA 0.582 54.609 54.000 0.046 0.000 0.891 148 D CB 0.411 41.232 40.800 0.036 0.000 0.897 148 D HN 0.383 nan 8.370 nan 0.000 0.529 149 L N -1.229 120.021 121.223 0.045 0.000 2.966 149 L HA 0.226 4.577 4.340 0.019 0.000 0.262 149 L C 1.284 178.164 176.870 0.018 0.000 1.165 149 L CA 0.021 54.877 54.840 0.028 0.000 0.978 149 L CB 0.766 42.840 42.059 0.025 0.000 1.337 149 L HN 0.040 nan 8.230 nan 0.000 0.563 150 G N 0.782 109.601 108.800 0.030 0.000 2.143 150 G HA2 -0.254 3.718 3.960 0.019 0.000 0.248 150 G HA3 -0.254 3.718 3.960 0.019 0.000 0.248 150 G C 0.293 175.192 174.900 -0.001 0.000 0.991 150 G CA 0.196 45.308 45.100 0.021 0.000 0.689 150 G HN 0.095 nan 8.290 nan 0.000 0.522 151 V N 0.703 120.608 119.914 -0.016 0.000 2.599 151 V HA 0.236 4.368 4.120 0.019 0.000 0.300 151 V C 1.285 177.314 176.094 -0.108 0.000 1.034 151 V CA 0.735 62.946 62.300 -0.147 0.000 1.115 151 V CB 1.392 33.027 31.823 -0.314 0.000 0.934 151 V HN 0.274 nan 8.190 nan 0.000 0.485 152 K N 2.693 122.987 120.400 -0.176 0.000 2.402 152 K HA 0.298 4.630 4.320 0.019 0.000 0.204 152 K C -0.100 176.438 176.600 -0.104 0.000 1.056 152 K CA 0.032 56.292 56.287 -0.045 0.000 1.069 152 K CB 0.444 32.914 32.500 -0.049 0.000 0.888 152 K HN 0.599 nan 8.250 nan 0.000 0.546 153 N N 0.545 118.977 118.700 -0.447 0.000 2.295 153 N HA 0.299 5.050 4.740 0.019 0.000 0.293 153 N C -1.298 173.841 175.510 -0.618 0.000 1.040 153 N CA -0.377 52.324 53.050 -0.581 0.000 0.840 153 N CB 1.618 39.291 38.487 -1.357 0.000 1.468 153 N HN -0.138 nan 8.380 nan 0.000 0.478 154 Y N -0.359 119.936 120.300 -0.008 0.000 2.545 154 Y HA 0.493 5.049 4.550 0.011 0.000 0.348 154 Y C -0.125 175.940 175.900 0.275 0.000 1.002 154 Y CA -0.916 57.270 58.100 0.144 0.000 1.039 154 Y CB 1.850 40.353 38.460 0.071 0.000 1.271 154 Y HN 0.087 nan 8.280 nan 0.000 0.467 155 V N 2.155 122.295 119.914 0.376 0.000 2.409 155 V HA 0.836 4.967 4.120 0.019 0.000 0.291 155 V C 0.136 176.333 176.094 0.172 0.000 1.020 155 V CA -0.453 61.985 62.300 0.231 0.000 0.848 155 V CB 1.150 33.056 31.823 0.139 0.000 0.990 155 V HN 0.966 nan 8.190 nan 0.000 0.430 156 G N 5.277 114.148 108.800 0.117 0.000 3.108 156 G HA2 0.792 4.763 3.960 0.019 0.000 0.268 156 G HA3 0.792 4.763 3.960 0.019 0.000 0.268 156 G C -2.839 172.093 174.900 0.053 0.000 1.361 156 G CA -1.389 43.760 45.100 0.081 0.000 1.047 156 G HN 0.520 nan 8.290 nan 0.000 0.540 157 P HA 0.257 nan 4.420 nan 0.000 0.302 157 P C 0.141 177.448 177.300 0.012 0.000 1.301 157 P CA 0.334 63.449 63.100 0.025 0.000 0.745 157 P CB 1.936 33.643 31.700 0.011 0.000 1.331 158 S N -3.012 112.692 115.700 0.007 0.000 2.660 158 S HA -0.034 4.448 4.470 0.019 0.000 0.262 158 S C 1.485 176.085 174.600 0.000 0.000 1.006 158 S CA 0.696 58.900 58.200 0.006 0.000 1.174 158 S CB -1.368 61.841 63.200 0.015 0.000 0.939 158 S HN 0.578 nan 8.310 nan 0.000 0.438 159 T N 0.826 115.381 114.554 0.001 0.000 3.077 159 T HA 0.165 4.526 4.350 0.019 0.000 0.269 159 T C 0.643 175.335 174.700 -0.013 0.000 1.146 159 T CA 0.523 62.621 62.100 -0.002 0.000 1.091 159 T CB -0.382 68.486 68.868 0.001 0.000 0.892 159 T HN 0.298 nan 8.240 nan 0.000 0.533 160 R N 1.026 121.510 120.500 -0.026 0.000 2.467 160 R HA 0.315 4.667 4.340 0.019 0.000 0.299 160 R C -2.472 173.780 176.300 -0.080 0.000 1.120 160 R CA -2.038 54.035 56.100 -0.045 0.000 0.940 160 R CB 1.801 32.073 30.300 -0.047 0.000 1.161 160 R HN 0.050 nan 8.270 nan 0.000 0.506 161 P HA -0.270 nan 4.420 nan 0.000 0.216 161 P C 1.161 178.284 177.300 -0.294 0.000 1.153 161 P CA 1.221 64.237 63.100 -0.140 0.000 0.858 161 P CB 0.319 31.998 31.700 -0.034 0.000 0.789 162 E N -0.357 119.729 120.200 -0.191 0.000 2.265 162 E HA -0.198 4.164 4.350 0.019 0.000 0.196 162 E C 1.654 178.126 176.600 -0.213 0.000 0.996 162 E CA 1.137 57.418 56.400 -0.198 0.000 0.832 162 E CB -0.640 28.996 29.700 -0.106 0.000 0.756 162 E HN 0.178 nan 8.360 nan 0.000 0.491 163 R N 0.135 120.523 120.500 -0.186 0.000 2.119 163 R HA 0.114 4.465 4.340 0.019 0.000 0.222 163 R C 2.393 178.572 176.300 -0.201 0.000 1.088 163 R CA 0.385 56.395 56.100 -0.149 0.000 0.984 163 R CB -0.652 29.593 30.300 -0.091 0.000 0.884 163 R HN 0.219 nan 8.270 nan 0.000 0.447 164 L N 0.304 121.346 121.223 -0.302 0.000 2.093 164 L HA -0.026 4.326 4.340 0.019 0.000 0.208 164 L C 2.439 179.016 176.870 -0.489 0.000 1.085 164 L CA 1.524 56.157 54.840 -0.345 0.000 0.755 164 L CB -0.833 41.014 42.059 -0.354 0.000 0.904 164 L HN 0.095 nan 8.230 nan 0.000 0.435 165 S N -0.694 114.535 115.700 -0.785 0.000 2.368 165 S HA -0.225 4.257 4.470 0.019 0.000 0.224 165 S C 2.276 176.756 174.600 -0.199 0.000 1.029 165 S CA 1.197 59.066 58.200 -0.552 0.000 0.988 165 S CB -0.109 62.806 63.200 -0.474 0.000 0.838 165 S HN 0.318 nan 8.310 nan 0.000 0.462 166 R N 1.247 121.634 120.500 -0.187 0.000 2.081 166 R HA 0.121 4.472 4.340 0.019 0.000 0.235 166 R C 2.267 178.512 176.300 -0.092 0.000 1.131 166 R CA 1.581 57.617 56.100 -0.106 0.000 0.960 166 R CB -1.105 29.139 30.300 -0.092 0.000 0.856 166 R HN 0.496 nan 8.270 nan 0.000 0.436 167 L N 0.037 121.194 121.223 -0.111 0.000 2.046 167 L HA -0.166 4.186 4.340 0.019 0.000 0.208 167 L C 2.287 179.087 176.870 -0.118 0.000 1.077 167 L CA 1.447 56.221 54.840 -0.111 0.000 0.747 167 L CB -0.272 41.723 42.059 -0.106 0.000 0.896 167 L HN 0.246 nan 8.230 nan 0.000 0.432 168 R N -0.074 120.383 120.500 -0.072 0.000 2.096 168 R HA -0.219 4.133 4.340 0.019 0.000 0.235 168 R C 1.974 178.259 176.300 -0.026 0.000 1.127 168 R CA 1.247 57.333 56.100 -0.022 0.000 0.968 168 R CB -0.496 29.866 30.300 0.103 0.000 0.861 168 R HN 0.366 nan 8.270 nan 0.000 0.440 169 E N 0.627 120.811 120.200 -0.025 0.000 2.153 169 E HA -0.091 4.270 4.350 0.019 0.000 0.194 169 E C 1.815 178.394 176.600 -0.034 0.000 0.988 169 E CA 1.099 57.488 56.400 -0.018 0.000 0.811 169 E CB -0.093 29.596 29.700 -0.018 0.000 0.746 169 E HN 0.342 nan 8.360 nan 0.000 0.466 170 I N 0.267 120.800 120.570 -0.061 0.000 2.429 170 I HA -0.086 4.096 4.170 0.019 0.000 0.247 170 I C 2.278 178.336 176.117 -0.099 0.000 1.099 170 I CA 0.829 62.087 61.300 -0.069 0.000 1.422 170 I CB -0.269 37.686 38.000 -0.076 0.000 1.112 170 I HN 0.169 nan 8.210 nan 0.000 0.430 171 I N -0.866 119.595 120.570 -0.182 0.000 3.251 171 I HA 0.369 4.551 4.170 0.019 0.000 0.277 171 I C 1.007 177.063 176.117 -0.102 0.000 1.268 171 I CA 0.348 61.504 61.300 -0.240 0.000 1.449 171 I CB -0.640 36.990 38.000 -0.617 0.000 1.083 171 I HN 0.252 nan 8.210 nan 0.000 0.464 172 G N 1.577 110.341 108.800 -0.060 0.000 2.712 172 G HA2 -0.185 3.786 3.960 0.019 0.000 0.683 172 G HA3 -0.185 3.786 3.960 0.019 0.000 0.683 172 G C -0.082 174.818 174.900 -0.000 0.000 1.320 172 G CA -0.106 44.985 45.100 -0.015 0.000 0.847 172 G HN 0.237 nan 8.290 nan 0.000 0.553 173 Q N -0.467 119.343 119.800 0.016 0.000 2.425 173 Q HA 0.104 4.455 4.340 0.019 0.000 0.204 173 Q C 1.663 177.686 176.000 0.038 0.000 0.933 173 Q CA 1.589 57.407 55.803 0.025 0.000 0.939 173 Q CB 0.267 29.016 28.738 0.019 0.000 1.044 173 Q HN 0.677 nan 8.270 nan 0.000 0.513 174 D N -0.133 120.295 120.400 0.046 0.000 2.262 174 D HA 0.015 4.666 4.640 0.019 0.000 0.212 174 D C 0.253 176.615 176.300 0.104 0.000 0.964 174 D CA 0.227 54.267 54.000 0.066 0.000 0.875 174 D CB 0.266 41.098 40.800 0.052 0.000 0.996 174 D HN -0.101 nan 8.370 nan 0.000 0.497 175 S N 0.332 116.099 115.700 0.112 0.000 2.566 175 S HA 0.045 4.526 4.470 0.019 0.000 0.280 175 S C -0.178 174.563 174.600 0.235 0.000 1.343 175 S CA -0.383 57.930 58.200 0.187 0.000 1.036 175 S CB 0.248 63.598 63.200 0.250 0.000 0.866 175 S HN 0.102 nan 8.310 nan 0.000 0.526 176 F N 2.575 122.580 119.950 0.091 0.000 2.410 176 F HA 0.540 5.095 4.527 0.046 0.000 0.348 176 F C -0.400 175.503 175.800 0.172 0.000 1.106 176 F CA -0.885 57.167 58.000 0.086 0.000 1.163 176 F CB 0.562 39.566 39.000 0.008 0.000 1.129 176 F HN 0.319 nan 8.300 nan 0.000 0.516 177 L N 8.548 129.575 121.223 -0.327 0.000 2.409 177 L HA 0.631 4.982 4.340 0.019 0.000 0.272 177 L C -1.172 175.534 176.870 -0.273 0.000 0.980 177 L CA -0.697 54.064 54.840 -0.131 0.000 0.826 177 L CB 1.516 43.553 42.059 -0.037 0.000 1.268 177 L HN 0.551 nan 8.230 nan 0.000 0.407 178 I N 0.704 121.246 120.570 -0.047 0.000 2.646 178 I HA 0.817 4.998 4.170 0.019 0.000 0.299 178 I C -0.790 175.333 176.117 0.010 0.000 1.036 178 I CA -0.465 60.803 61.300 -0.053 0.000 1.074 178 I CB 2.351 40.356 38.000 0.008 0.000 1.258 178 I HN 0.521 nan 8.210 nan 0.000 0.430 179 S N 5.020 120.719 115.700 -0.002 0.000 2.532 179 S HA 0.580 5.061 4.470 0.019 0.000 0.299 179 S C -2.492 172.114 174.600 0.010 0.000 1.105 179 S CA -1.011 57.198 58.200 0.014 0.000 1.018 179 S CB 1.889 65.100 63.200 0.019 0.000 1.021 179 S HN 0.528 nan 8.310 nan 0.000 0.483 191 E N 0.501 120.724 120.200 0.040 0.000 2.274 191 E HA -0.014 4.347 4.350 0.019 0.000 0.194 191 E C 2.211 178.892 176.600 0.135 0.000 0.996 191 E CA 1.465 57.908 56.400 0.072 0.000 0.840 191 E CB 0.029 29.792 29.700 0.105 0.000 0.772 191 E HN 0.377 nan 8.360 nan 0.000 0.491 192 T N 1.258 115.882 114.554 0.117 0.000 2.788 192 T HA -0.102 4.259 4.350 0.019 0.000 0.268 192 T C 1.619 176.390 174.700 0.119 0.000 1.044 192 T CA 0.751 62.940 62.100 0.148 0.000 1.139 192 T CB -0.065 68.850 68.868 0.077 0.000 0.867 192 T HN 0.200 nan 8.240 nan 0.000 0.454 193 L N 0.574 121.821 121.223 0.039 0.000 2.675 193 L HA 0.109 4.460 4.340 0.019 0.000 0.238 193 L C 2.403 179.228 176.870 -0.074 0.000 1.155 193 L CA 0.496 55.333 54.840 -0.005 0.000 0.881 193 L CB -0.303 41.751 42.059 -0.008 0.000 1.008 193 L HN 0.147 nan 8.230 nan 0.000 0.443 194 R N -1.220 119.190 120.500 -0.151 0.000 2.210 194 R HA 0.055 4.406 4.340 0.019 0.000 0.203 194 R C 1.272 177.169 176.300 -0.671 0.000 1.010 194 R CA 0.931 56.766 56.100 -0.442 0.000 1.008 194 R CB 0.215 30.133 30.300 -0.636 0.000 0.923 194 R HN 0.276 nan 8.270 nan 0.000 0.469 195 F N -0.751 119.184 119.950 -0.025 0.000 2.581 195 F HA 0.371 4.896 4.527 -0.003 0.000 0.278 195 F C 0.923 176.692 175.800 -0.052 0.000 1.000 195 F CA -0.573 57.407 58.000 -0.034 0.000 1.230 195 F CB 0.016 38.996 39.000 -0.032 0.000 1.008 195 F HN -0.175 nan 8.300 nan 0.000 0.695 196 A N 0.538 123.434 122.820 0.127 0.000 2.316 196 A HA 0.282 4.614 4.320 0.019 0.000 0.284 196 A C 0.582 178.126 177.584 -0.067 0.000 1.115 196 A CA -0.328 51.711 52.037 0.004 0.000 0.812 196 A CB 0.194 19.197 19.000 0.005 0.000 1.064 196 A HN 0.250 nan 8.150 nan 0.000 0.489 197 D N 0.244 120.525 120.400 -0.198 0.000 2.289 197 D HA 0.279 4.930 4.640 0.019 0.000 0.207 197 D C 0.558 176.795 176.300 -0.106 0.000 0.966 197 D CA 1.644 55.533 54.000 -0.186 0.000 0.868 197 D CB 0.374 40.931 40.800 -0.405 0.000 0.943 197 D HN 0.689 nan 8.370 nan 0.000 0.514 198 A N 0.549 123.283 122.820 -0.143 0.000 2.604 198 A HA 0.584 4.916 4.320 0.019 0.000 0.295 198 A C -0.955 176.617 177.584 -0.020 0.000 1.067 198 A CA -0.826 51.199 52.037 -0.020 0.000 0.683 198 A CB 1.136 20.180 19.000 0.075 0.000 1.281 198 A HN 0.093 nan 8.150 nan 0.000 0.407 199 I N -0.881 119.696 120.570 0.011 0.000 2.562 199 I HA 0.774 4.955 4.170 0.019 0.000 0.301 199 I C -0.855 175.271 176.117 0.015 0.000 1.003 199 I CA -0.951 60.355 61.300 0.010 0.000 1.127 199 I CB 1.644 39.651 38.000 0.012 0.000 1.304 199 I HN 0.475 nan 8.210 nan 0.000 0.446 200 I N 5.206 125.781 120.570 0.009 0.000 2.354 200 I HA 0.485 4.667 4.170 0.019 0.000 0.292 200 I C -0.625 175.500 176.117 0.014 0.000 0.989 200 I CA -0.874 60.432 61.300 0.011 0.000 1.188 200 I CB 1.823 39.821 38.000 -0.002 0.000 1.342 200 I HN 0.339 nan 8.210 nan 0.000 0.457 201 V N 5.223 125.150 119.914 0.021 0.000 2.588 201 V HA 0.629 4.760 4.120 0.019 0.000 0.304 201 V C 0.488 176.599 176.094 0.030 0.000 1.042 201 V CA -0.265 62.040 62.300 0.008 0.000 0.877 201 V CB 1.532 33.349 31.823 -0.010 0.000 0.996 201 V HN 0.976 nan 8.190 nan 0.000 0.425 202 G N 2.650 111.448 108.800 -0.005 0.000 2.487 202 G HA2 0.138 4.109 3.960 0.019 0.000 0.212 202 G HA3 0.138 4.109 3.960 0.019 0.000 0.212 202 G C 1.125 175.685 174.900 -0.567 0.000 1.988 202 G CA -0.098 45.013 45.100 0.019 0.000 0.724 202 G HN 0.450 nan 8.290 nan 0.000 0.755 203 R N 1.050 121.120 120.500 -0.716 0.000 2.162 203 R HA -0.170 4.182 4.340 0.019 0.000 0.245 203 R C 2.660 178.642 176.300 -0.531 0.000 1.129 203 R CA 1.786 57.387 56.100 -0.831 0.000 0.940 203 R CB -1.510 28.584 30.300 -0.342 0.000 0.875 203 R HN 0.400 nan 8.270 nan 0.000 0.437 204 S N 0.008 115.533 115.700 -0.291 0.000 2.441 204 S HA -0.108 4.373 4.470 0.019 0.000 0.242 204 S C 1.843 176.346 174.600 -0.162 0.000 1.018 204 S CA 1.125 59.217 58.200 -0.179 0.000 0.988 204 S CB -0.055 63.075 63.200 -0.117 0.000 0.778 204 S HN 0.312 nan 8.310 nan 0.000 0.498 205 I N -0.531 119.921 120.570 -0.197 0.000 3.132 205 I HA 0.068 4.249 4.170 0.019 0.000 0.255 205 I C 1.838 177.935 176.117 -0.034 0.000 1.118 205 I CA 0.441 61.687 61.300 -0.090 0.000 1.463 205 I CB -0.547 37.441 38.000 -0.019 0.000 1.356 205 I HN 0.399 nan 8.210 nan 0.000 0.463 206 Y N 1.015 121.322 120.300 0.011 0.000 2.632 206 Y HA 0.182 4.742 4.550 0.017 0.000 0.301 206 Y C 1.554 177.464 175.900 0.016 0.000 1.172 206 Y CA 0.592 58.704 58.100 0.020 0.000 1.328 206 Y CB -0.844 37.636 38.460 0.035 0.000 1.016 206 Y HN 0.094 nan 8.280 nan 0.000 0.529 207 L N 0.029 121.235 121.223 -0.027 0.000 2.731 207 L HA 0.496 4.847 4.340 0.019 0.000 0.240 207 L C 1.275 178.142 176.870 -0.005 0.000 1.120 207 L CA -0.161 54.689 54.840 0.017 0.000 0.913 207 L CB -0.049 41.965 42.059 -0.073 0.000 1.213 207 L HN 0.234 nan 8.230 nan 0.000 0.515 208 A N 0.158 122.963 122.820 -0.026 0.000 2.386 208 A HA 0.045 4.376 4.320 0.019 0.000 0.248 208 A C 0.808 178.392 177.584 0.001 0.000 1.082 208 A CA -0.208 51.815 52.037 -0.022 0.000 0.789 208 A CB 0.251 19.229 19.000 -0.038 0.000 1.025 208 A HN 0.184 nan 8.150 nan 0.000 0.490 209 D N 0.147 120.546 120.400 -0.002 0.000 2.123 209 D HA -0.125 4.526 4.640 0.019 0.000 0.196 209 D C 0.264 176.568 176.300 0.006 0.000 0.992 209 D CA 1.846 55.849 54.000 0.005 0.000 0.833 209 D CB 0.075 40.875 40.800 0.001 0.000 0.954 209 D HN 0.589 nan 8.370 nan 0.000 0.455 210 N N 0.051 118.750 118.700 -0.001 0.000 2.716 210 N HA 0.111 4.862 4.740 0.019 0.000 0.253 210 N C -2.005 173.500 175.510 -0.008 0.000 1.170 210 N CA -1.532 51.518 53.050 0.000 0.000 0.807 210 N CB 1.684 40.169 38.487 -0.002 0.000 1.183 210 N HN -0.240 nan 8.380 nan 0.000 0.524 211 P HA -0.186 nan 4.420 nan 0.000 0.219 211 P C 0.932 178.224 177.300 -0.013 0.000 1.146 211 P CA 0.879 63.978 63.100 -0.001 0.000 0.808 211 P CB 0.363 32.080 31.700 0.028 0.000 0.779 212 A N 0.852 123.679 122.820 0.012 0.000 1.877 212 A HA -0.062 4.270 4.320 0.019 0.000 0.216 212 A C 2.536 180.070 177.584 -0.083 0.000 1.186 212 A CA 2.273 54.342 52.037 0.054 0.000 0.620 212 A CB -1.501 17.567 19.000 0.114 0.000 0.822 212 A HN 0.260 nan 8.150 nan 0.000 0.443 213 A N -0.419 122.359 122.820 -0.070 0.000 1.929 213 A HA 0.278 4.609 4.320 0.019 0.000 0.216 213 A C 2.469 179.961 177.584 -0.154 0.000 1.176 213 A CA 1.741 53.710 52.037 -0.115 0.000 0.628 213 A CB -0.911 18.055 19.000 -0.056 0.000 0.816 213 A HN 0.993 nan 8.150 nan 0.000 0.444 214 A N 0.205 122.956 122.820 -0.115 0.000 1.883 214 A HA 0.104 4.435 4.320 0.019 0.000 0.217 214 A C 2.527 180.021 177.584 -0.150 0.000 1.186 214 A CA 2.273 54.245 52.037 -0.109 0.000 0.624 214 A CB -1.116 17.838 19.000 -0.077 0.000 0.822 214 A HN 1.038 nan 8.150 nan 0.000 0.444 215 A N -0.202 122.506 122.820 -0.186 0.000 1.877 215 A HA 0.139 4.470 4.320 0.019 0.000 0.216 215 A C 2.536 179.895 177.584 -0.376 0.000 1.186 215 A CA 2.289 54.193 52.037 -0.221 0.000 0.620 215 A CB -1.143 17.756 19.000 -0.168 0.000 0.822 215 A HN 1.164 nan 8.150 nan 0.000 0.443 216 A N -0.535 121.883 122.820 -0.669 0.000 1.940 216 A HA 0.095 4.426 4.320 0.019 0.000 0.219 216 A C 2.370 179.785 177.584 -0.282 0.000 1.176 216 A CA 2.021 53.656 52.037 -0.671 0.000 0.631 216 A CB -1.349 17.225 19.000 -0.710 0.000 0.814 216 A HN 0.723 nan 8.150 nan 0.000 0.446 217 G N 0.958 109.632 108.800 -0.210 0.000 2.453 217 G HA2 -0.212 3.760 3.960 0.019 0.000 0.215 217 G HA3 -0.212 3.760 3.960 0.019 0.000 0.215 217 G C 1.527 176.372 174.900 -0.093 0.000 1.201 217 G CA 1.252 46.279 45.100 -0.121 0.000 0.784 217 G HN 0.792 nan 8.290 nan 0.000 0.545 218 I N -1.069 119.445 120.570 -0.094 0.000 2.454 218 I HA -0.032 4.149 4.170 0.019 0.000 0.254 218 I C 2.506 178.593 176.117 -0.050 0.000 1.156 218 I CA 0.961 62.224 61.300 -0.062 0.000 1.433 218 I CB -0.399 37.567 38.000 -0.055 0.000 1.082 218 I HN 0.109 nan 8.210 nan 0.000 0.432 219 I N 1.535 122.064 120.570 -0.068 0.000 2.353 219 I HA -0.222 3.959 4.170 0.019 0.000 0.248 219 I C 2.750 178.854 176.117 -0.022 0.000 1.119 219 I CA 1.475 62.755 61.300 -0.034 0.000 1.417 219 I CB -0.397 37.584 38.000 -0.031 0.000 1.078 219 I HN 0.351 nan 8.210 nan 0.000 0.421 220 E N 0.885 121.062 120.200 -0.039 0.000 2.204 220 E HA -0.196 4.165 4.350 0.019 0.000 0.195 220 E C 2.136 178.726 176.600 -0.017 0.000 0.990 220 E CA 1.330 57.716 56.400 -0.023 0.000 0.821 220 E CB 0.160 29.841 29.700 -0.032 0.000 0.750 220 E HN 0.370 nan 8.360 nan 0.000 0.477 221 S N 0.377 116.063 115.700 -0.022 0.000 2.402 221 S HA -0.055 4.426 4.470 0.019 0.000 0.229 221 S C 1.846 176.440 174.600 -0.009 0.000 1.021 221 S CA 0.741 58.931 58.200 -0.016 0.000 0.974 221 S CB -0.092 63.096 63.200 -0.020 0.000 0.800 221 S HN 0.325 nan 8.310 nan 0.000 0.484 222 I N 0.692 121.258 120.570 -0.007 0.000 2.676 222 I HA -0.071 4.111 4.170 0.019 0.000 0.259 222 I C 1.026 177.144 176.117 0.002 0.000 1.194 222 I CA 0.665 61.965 61.300 0.000 0.000 1.473 222 I CB -0.107 37.897 38.000 0.008 0.000 1.096 222 I HN 0.082 nan 8.210 nan 0.000 0.443 223 K N 0.000 120.401 120.400 0.002 0.000 2.780 223 K HA 0.000 4.331 4.320 0.019 0.000 0.191 223 K CA 0.000 56.290 56.287 0.005 0.000 0.838 223 K CB 0.000 32.505 32.500 0.008 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543